About [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate
[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate (PubChem CID 122664633) has the molecular formula C39H55ClN4O4S
and a molecular weight of 711.41 g/mol. Its IUPAC name is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate.
Molecular Properties
| Compound Name | [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate |
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| PubChem CID | 122664633 |
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| Molecular Formula | C39H55ClN4O4S |
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| Molecular Weight | 711.41 g/mol |
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| Exact Mass | 710.36 |
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| IUPAC Name | [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate |
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| SMILES | CCCCCCCCCCCCCCCCOC(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21 |
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| InChI | InChI=1S/C39H55ClN4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-47-39(46)48-30-44-35-29-34(40)31(27-32(35)28-37(44)45)20-21-42-22-24-43(25-23-42)38-33-18-15-16-19-36(33)49-41-38/h15-16,18-19,27,29H,2-14,17,20-26,28,30H2,1H3 |
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| InChIKey | ASYONEOGPMCISQ-UHFFFAOYSA-N |
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| XLogP | 9.80 |
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| TPSA | 75.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 711.41 |
| LogP ≤ 5 | 9.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate?
The IUPAC name of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate (CID 122664633) is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate.
What is the SMILES notation for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate?
The canonical SMILES for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate is CCCCCCCCCCCCCCCCOC(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21.
What is the InChIKey of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate?
The InChIKey is ASYONEOGPMCISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55ClN4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-47-39(46)48-30-44-35-29-34(40)31(27-32(35)28-37(44)45)20-21-42-22-24-43(25-23-42)38-33-18-15-16-19-36(33)49-41-38/h15-16,18-19,27,29H,2-14,17,20-26,28,30H2,1H3.
What are the key properties of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate?
[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate has a molecular weight of 711.41 g/mol, XLogP of 9.80, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate is sourced from PubChem (CID 122664633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).